N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide

C29H31FN6O4S — CID 135205152

About N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide

N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 135205152) has the molecular formula C29H31FN6O4S and a molecular weight of 578.67 g/mol. Its IUPAC name is N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide
• PubChem CID: 135205152
• Molecular Formula: C29H31FN6O4S
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.21
• IUPAC Name: N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide
• SMILES: C=CC(=O)N1CCC(Nc2nn(Cc3ccc(OC)cc3)c3nccc(-c4ccc(CNS(C)(=O)=O)c(F)c4)c23)C1
• InChI: InChI=1S/C29H31FN6O4S/c1-4-26(37)35-14-12-22(18-35)33-28-27-24(20-7-8-21(25(30)15-20)16-32-41(3,38)39)11-13-31-29(27)36(34-28)17-19-5-9-23(40-2)10-6-19/h4-11,13,15,22,32H,1,12,14,16-18H2,2-3H3,(H,33,34)
• InChIKey: USUMTLDKKTWQEZ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide?

The IUPAC name of N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide (CID 135205152) is N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide is C=CC(=O)N1CCC(Nc2nn(Cc3ccc(OC)cc3)c3nccc(-c4ccc(CNS(C)(=O)=O)c(F)c4)c23)C1.

What is the InChIKey of N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide?

The InChIKey is USUMTLDKKTWQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O4S/c1-4-26(37)35-14-12-22(18-35)33-28-27-24(20-7-8-21(25(30)15-20)16-32-41(3,38)39)11-13-31-29(27)36(34-28)17-19-5-9-23(40-2)10-6-19/h4-11,13,15,22,32H,1,12,14,16-18H2,2-3H3,(H,33,34).

What are the key properties of N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide?

N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 578.67 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 135205152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).